4MWD
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1433) and ATP analog AMPPCP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-12-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 88.267, 105.880, 206.676 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.253 |
R-factor | 0.1831 |
Rwork | 0.182 |
R-free | 0.21140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4eg8 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.192 |
Data reduction software | DENZO |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (refmac_5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.967 | 39.967 | 2.380 |
High resolution limit [Å] | 2.253 | 7.130 | 2.253 |
Rmerge | 0.012 | 0.012 | |
Total number of observations | 22724 | 103840 | |
Number of reflections | 91992 | ||
<I/σ(I)> | 11.2 | 13.8 | 0.6 |
Completeness [%] | 99.8 | 98.9 | 99.9 |
Redundancy | 7.8 | 7.2 | 7.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 2.0-2.3 M ammonium sulfate, 0.2 M sodium chloride, 0.1 M sodium cacodylate, pH 6.0-6.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K |